This is a collection of input and output files which were used to 
produce the data reported in the following publication:

Flaviano José dos Santos, Luca Binci, Guido Menichetti, Ruchika Mahajan, Nicola Marzari, and Iurii Timrov,
"Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles", 
submitted to Phys. Rev. B (2025); arXiv:2508.12153.

Calculations were performed using the open-source Quantum ESPRESSO distribution, 
which can be freely downloaded from www.quantum-espresso.org.
The following codes of Quantum ESPRESSO were used:
pw.x           - the code that performs self-consistent-field ground-state calculations 
                 (to obtain total energy, forces, stress, and other properties) using 
                 Hubbard-corrected density-functional theory (DFT+U);
hp.x           - the code that computes the Hubbard U and V parameters using density-functional
                 perturbation theory (DFPT).
tubro_magnon.x - the code to compute magnons using time-dependent density-functional
                 perturbation theory (TDDFPT).

We also use the Wannier90 code (www.wannier.org) and the TB2J code (https://tb2j.readthedocs.io/en/latest/)

CONTENT OF FOLDERS:

1. Calculation of the Hubbard U parameter using Quantum ESPRESSO.
   Folder /Hubbard_U_calculation
   There are two folders, /NiO and /MnO. Each of these folders contains subfolders:
   /1_vcrelax (structural optimization), /2_calcU (calculation of U), ...
   - *.vcrelax.in             - input file for the structural optimization using pw.x
   - *.vcrelax.out            - output file for the structural optimization
   - *.scf.*.in               - input files for SCF calculations using pw.x
   - *.scf.*.out              - output files from SCF calculations
   - *.hp.in                  - input file for the calculation of U using hp.x
   - *.hp.out                 - output file for the calculation of U
   - *.Hubbard_parameters.dat - output file from hp.x containing Hubbard U

2. Magnetic force theorem (MFT) calculations using TB2J, Wannier90, and Quantum ESPRESSO.
   Folder /J_from_Magnetic_Force_Theorem
   There are two folders, /NiO and /MnO. Each of these folders contains two subfolders:
   - /bands : DFT+U band structure, to check the quality of the wannierization
   - /TB2J  : Calculations of J parameters. Inside this folder see /TB2J_results/exchange.out  

3. Total-energy differences (Delta E) method
   Folder /J_from_DeltaE_method
   Inside each material directory, subdirectories are named according to the specific exchange 
   interaction parameters being computed.
   The /SpinW_data folder contains MATLAB scripts and data files which were used to generate the 
   spin-wave spectra using the SpinW package (https://spinw.org/).

4. TDDFPT+U results are available here: https://doi.org/10.24435/materialscloud:x3-z3

5. /Pseudopotentials (folder containing pseudopotentials)
   These norm-conserving pseudopotentials were taken from 
   the PseudoDojo library (www.pseudo-dojo.org).
     - Mn-sr-LDA-nc-psdojo.upf - pseudopotential for Mn
     - Ni-sr-LDA-nc-psdojo.upf - pseudopotential for Ni
     - O-sr-LDA-nc-psdojo.upf  - pseudopotential for O

6. /Scripts_and_Source_files_for_figures
   Folder containing Python and VESTA source files for plotting figures, fitting, etc.
   Requires the use of the Jupyter Notebook.